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The Quantum Theory of Atoms in Molecules
  • Language: en
  • Pages: 567

The Quantum Theory of Atoms in Molecules

This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design. The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.

Quantum Crystallography
  • Language: en
  • Pages: 216

Quantum Crystallography

Quantum Crystallography is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. The current book describes quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers DFT, Clinton equations, KEM and QTAIM methods and their applications in crystallographic studies.

Electron Localization-Delocalization Matrices
  • Language: en
  • Pages: 235

Electron Localization-Delocalization Matrices

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Applications of Topological Methods in Molecular Chemistry
  • Language: en
  • Pages: 582

Applications of Topological Methods in Molecular Chemistry

  • Type: Book
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  • Published: 2016-04-19
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  • Publisher: Springer

This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.

Effects of Electric Fields on Structure and Reactivity
  • Language: en
  • Pages: 447

Effects of Electric Fields on Structure and Reactivity

Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such as the proof-of-principle that a Diels–Alder reaction, which involves two simultaneous C–C bond making events, can be catalysed or inhibited simply by changing the direction of an oriented external-electric field (OEEF). This productive interplay between the theoretical and experimental branches of chemistry is continuing, and gradually defining a new sub-field wherein various sources of electric fields, whether external or built-in and design...

Quantum Biochemistry
  • Language: en
  • Pages: 978

Quantum Biochemistry

Divided into five major parts, the two volumes of this ready reference cover the tailoring of theoretical methods for biochemical computations, as well as the many kinds of biomolecules, reaction and transition state elucidation, conformational flexibility determination, and drug design. Throughout, the chapters gradually build up from introductory level to comprehensive reviews of the latest research, and include all important compound classes, such as DNA, RNA, enzymes, vitamins, and heterocyclic compounds. The result is in-depth and vital knowledge for both readers already working in the field as well as those entering it. Includes contributions by Prof. Ada Yonath (Nobel Prize in Chemistry 2009) and Prof. Jerome Karle (Nobel Prize in Chemistry 1985).

Philosophical Perspectives in Quantum Chemistry
  • Language: en
  • Pages: 256

Philosophical Perspectives in Quantum Chemistry

This book explores the philosophy and the foundations of quantum chemistry. It features chapters written by experts in the field. The contributions analyze quantum chemistry as a discipline, in particular, its relation with both chemistry and physics from the viewpoint of realism and reduction. Coverage includes such topics as quantum chemistry as an “in-between” discipline, molecular structure and quantum mechanics, quantum chemical models, and atoms and molecules in quantum chemistry. The interest of this book is twofold. First, the contributions aim to update and refresh the discussions regarding the foundations of quantum chemistry. Second, they seek to develop new philosophical pers...

Semiconductor Quantum Light Sources
  • Language: en
  • Pages: 374

Semiconductor Quantum Light Sources

The work provides fundamental expertise of quantum optics and photonic quantum technology with particular attention to the generation of non-classical light with semiconductor nanostructures. The book is written by experimentalists for experimentalists at various career stages: physics and engineering students, researchers in quantum optics, industry experts in quantum technology. A didactical structure is followed, having in each chapter overview and summary of the discussed topics, allowing for a quick consultation. The book covers:

Science and the Written Word
  • Language: en
  • Pages: 191

Science and the Written Word

In order to meet the growing scientific requirements of an increasingly complex society, it is essential for us to have an appreciation of the power and breadth of science. Science and the Written Word is a collection of interviews featuring some of the world's greatest scientists and Nobel Prize winners. The interviews examine topics related to the nature of science and technology, making them more accessible to the general reader, and emphasize the relationship of various scientific disciplines to one another. Through this book, readers learn from the "inside" how science is done, what motivates it, and why it is of importance to society as a whole. The book offers insights into scientific...

Quantum Medicinal Chemistry
  • Language: en
  • Pages: 294

Quantum Medicinal Chemistry

Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances. Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools. For anyone striving to stay ahead in this rapidly evolving field.